LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
atom_style	atomic
processors      * 1 1

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  4 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000421762 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type

velocity	all create 1.0 87287

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes
fix		p all property/atom d_WEIGHT
compute		p all property/atom d_WEIGHT
fix		0 all balance 50 1.0 shift x 10 1.0                 weight time 1.0 weight store WEIGHT
variable	maximb equal f_0[1]
variable	iter   equal f_0[2]
variable 	prev   equal f_0[3]
variable	final  equal f_0

#fix		3 all print 50 "${iter} ${prev} ${final} ${maximb}"

fix		1 all nve

#dump		id all atom 50 dump.melt
#dump		id all custom 50 dump.lammpstrj id type x y z c_p

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

thermo		50
run		500
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1   -6.9453205            0   -5.4456955   -5.6812358    4738.2137 
      50   0.48653399   -6.1788509            0   -5.4492324   -1.6017778    4738.2137 
     100   0.53411175    -6.249885            0   -5.4489177   -1.9317606    4738.2137 
     150   0.53646658   -6.2527206            0   -5.4482219   -1.9689568    4738.2137 
     200   0.54551611   -6.2656326            0   -5.4475631   -2.0042104    4738.2137 
     250   0.54677719   -6.2671162            0   -5.4471555   -2.0015995    4738.2137 
     300    0.5477618   -6.2678071            0   -5.4463698    -1.997842    4738.2137 
     350   0.55600296   -6.2801497            0   -5.4463538   -2.0394056    4738.2137 
     400   0.53241503   -6.2453665            0   -5.4469436    -1.878594    4738.2137 
     450    0.5439158      -6.2623            0   -5.4466302   -1.9744161    4738.2137 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms

Performance: 80160.913 tau/day, 185.558 timesteps/s
94.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0903     | 1.4509     | 1.7199     |  22.5 | 53.84
Neigh   | 0.31688    | 0.47906    | 0.71852    |  24.2 | 17.78
Comm    | 0.60463    | 0.72402    | 0.84257    |  12.7 | 26.87
Output  | 0.00035119 | 0.00067121 | 0.0015202  |   0.0 |  0.02
Modify  | 0.00811    | 0.010936   | 0.014029   |   2.7 |  0.41
Other   |            | 0.02904    |            |       |  1.08

Nlocal:    1000 ave 1504 max 634 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8759.25 ave 9896 max 8021 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:    149308 ave 179946 max 116419 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 597231
Ave neighs/atom = 149.308
Neighbor list builds = 50
Dangerous builds = 0
run		500
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
     500   0.55526241   -6.2793396            0   -5.4466542   -2.0595015    4738.2137 
     550   0.53879347   -6.2554274            0   -5.4474393   -1.9756834    4738.2137 
     600   0.54275982   -6.2616799            0   -5.4477437   -1.9939993    4738.2137 
     650   0.54526651    -6.265098            0   -5.4474027   -2.0303672    4738.2137 
     700   0.54369381    -6.263201            0   -5.4478642   -1.9921967    4738.2137 
     750   0.54452777   -6.2640839            0   -5.4474964   -1.9658675    4738.2137 
     800   0.55061744   -6.2725556            0   -5.4468359   -2.0100922    4738.2137 
     850   0.55371614   -6.2763992            0   -5.4460326   -2.0065329    4738.2137 
     900   0.54756622   -6.2668303            0   -5.4456863   -1.9796122    4738.2137 
     950   0.54791593   -6.2673161            0   -5.4456477   -1.9598278    4738.2137 
    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms

Performance: 81662.873 tau/day, 189.034 timesteps/s
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1279     | 1.4127     | 1.6268     |  18.0 | 53.41
Neigh   | 0.32225    | 0.49572    | 0.76053    |  26.2 | 18.74
Comm    | 0.64504    | 0.6974     | 0.75498    |   5.7 | 26.37
Output  | 0.00035477 | 0.00062996 | 0.001343   |   0.0 |  0.02
Modify  | 0.0077929  | 0.010538   | 0.013856   |   2.6 |  0.40
Other   |            | 0.02803    |            |       |  1.06

Nlocal:    1000 ave 1437 max 597 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost:    8674 ave 9370 max 8013 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:    150170 ave 187030 max 102149 min
Histogram: 1 0 0 0 0 1 0 1 0 1

Total # of neighbors = 600678
Ave neighs/atom = 150.169
Neighbor list builds = 53
Dangerous builds = 0
fix		0 all balance 50 1.0 shift x 5 1.0                 weight neigh 0.5 weight time 0.66 weight store WEIGHT
run             500
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1000   0.54173198   -6.2586101            0   -5.4462153   -1.9007466    4738.2137 
    1050   0.54629742   -6.2657526            0   -5.4465113    -1.945821    4738.2137 
    1100   0.55427881   -6.2781733            0    -5.446963   -2.0021027    4738.2137 
    1150   0.54730654    -6.267257            0   -5.4465025   -1.9420678    4738.2137 
    1200    0.5388281   -6.2547963            0   -5.4467562    -1.890178    4738.2137 
    1250   0.54848768   -6.2694237            0   -5.4468979   -1.9636797    4738.2137 
    1300   0.54134321   -6.2590728            0    -5.447261   -1.9170271    4738.2137 
    1350   0.53564389   -6.2501521            0   -5.4468871   -1.8642306    4738.2137 
    1400   0.53726924   -6.2518379            0   -5.4461355   -1.8544028    4738.2137 
    1450   0.54525935   -6.2632653            0   -5.4455808   -1.9072158    4738.2137 
    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866984    4738.2137 
Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms

Performance: 82650.254 tau/day, 191.320 timesteps/s
93.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.222      | 1.4442     | 1.5812     |  12.3 | 55.26
Neigh   | 0.29672    | 0.48201    | 0.73859    |  27.6 | 18.44
Comm    | 0.59138    | 0.65738    | 0.70906    |   6.5 | 25.15
Output  | 0.00036502 | 0.00091559 | 0.0020845  |   0.0 |  0.04
Modify  | 0.0095406  | 0.012674   | 0.017643   |   2.8 |  0.48
Other   |            | 0.01621    |            |       |  0.62

Nlocal:    1000 ave 1446 max 670 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:    8641 ave 9376 max 8019 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    150494 ave 184085 max 105390 min
Histogram: 1 0 1 0 0 0 0 0 0 2

Total # of neighbors = 601974
Ave neighs/atom = 150.494
Neighbor list builds = 51
Dangerous builds = 0
run             500
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
    1500   0.54223346   -6.2591057            0   -5.4459588   -1.8866984    4738.2137 
    1550   0.55327018   -6.2750125            0   -5.4453148   -1.9506585    4738.2137 
    1600    0.5441901   -6.2612622            0   -5.4451811   -1.8559436    4738.2137 
    1650   0.54710046   -6.2661938            0   -5.4457483   -1.8882766    4738.2137 
    1700    0.5366569   -6.2504957            0   -5.4457116   -1.8067998    4738.2137 
    1750    0.5486468   -6.2681121            0   -5.4453476   -1.8662631    4738.2137 
    1800   0.54476176   -6.2615037            0   -5.4445653   -1.8352743    4738.2137 
    1850    0.5414305   -6.2555519            0   -5.4436091   -1.8005747    4738.2137 
    1900   0.53992655   -6.2541344            0    -5.444447   -1.7768718    4738.2137 
    1950   0.54666071   -6.2640943            0   -5.4443082   -1.7947052    4738.2137 
    2000   0.54556196   -6.2625262            0   -5.4443879   -1.8071631    4738.2137 
Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms

Performance: 76706.532 tau/day, 177.561 timesteps/s
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2508     | 1.4839     | 1.6521     |  13.4 | 52.70
Neigh   | 0.34188    | 0.54016    | 0.82358    |  27.6 | 19.18
Comm    | 0.70575    | 0.75254    | 0.80167    |   4.6 | 26.72
Output  | 0.00041604 | 0.001362   | 0.0041099  |   4.3 |  0.05
Modify  | 0.010564   | 0.013653   | 0.018      |   2.7 |  0.48
Other   |            | 0.02432    |            |       |  0.86

Nlocal:    1000 ave 1555 max 569 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    8672.75 ave 9821 max 7993 min
Histogram: 2 0 0 0 1 0 0 0 0 1
Neighs:    151656 ave 164603 max 133455 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 606625
Ave neighs/atom = 151.656
Neighbor list builds = 56
Dangerous builds = 0
Total wall time: 0:00:10
